GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498052
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18BF3O9
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1012.99456650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5138 2.9591 -1.0590 3.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8918 -73.3764 -93.9092 -8.8874 -0.2933 -5.6039

JOB |

Energies

Energy Value Units
SCF Done: -1012.99456650 Eh
Zero-point correction 0.242647 Eh
Thermal correction to Energy 0.267485 Eh
Thermal correction to Enthalpy 0.268429 Eh
Thermal correction to Gibbs Free Energy 0.188933 Eh
Sum of electronic and zero-point Energies -1012.751919 Eh
Sum of electronic and thermal Energies -1012.727082 Eh
Sum of electronic and thermal Enthalpies -1012.726137 Eh
Sum of electronic and thermal Free Energies -1012.805633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5138 2.9591 -1.0590 3.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8918 -73.3764 -93.9092 -8.8874 -0.2933 -5.6039

JOB |

Energies

Energy Value Units
SCF Done: -1012.99456650 Eh

Energy Value Units
HF -1012.9945665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5138 2.9591 -1.0590 3.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8918 -73.3764 -93.9092 -8.8874 -0.2933 -5.6039

JOB |

Energies

Energy Value Units
SCF Done: -1012.99456650 Eh

Energy Value Units
HF -1012.9945665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5138 2.9591 -1.0590 3.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8918 -73.3764 -93.9092 -8.8874 -0.2933 -5.6039

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1013.04510543 Eh

Energy Value Units
HF -1013.0451054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3755 2.9435 -0.8949 3.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2687 -73.1204 -92.4981 -8.5290 -0.3527 -5.4395

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